./iterations/neb0_image05_iter7_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:42:52
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.551 0.581 0.492- 55 1.09 56 1.10 57 1.11 12 1.86
6 0.597 0.776 0.490- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.573 0.320 0.368- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.67
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 12 1.65 14 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.72
27 0.469 0.555 0.362- 51 1.02 50 1.02 10 1.72
28 0.593 0.370 0.457- 14 1.73 16 1.75 15 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.73
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.72
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.544 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.585 0.294- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.458 0.261- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.610- 26 1.02
50 0.492 0.570 0.318- 27 1.02
51 0.475 0.577 0.422- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.09
56 0.530 0.544 0.461- 5 1.10
57 0.536 0.631 0.481- 5 1.11
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.751 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.494- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.212867820 0.527295520 0.322458610
0.264836000 0.397133740 0.273590350
0.134644770 0.456051480 0.223722540
0.647346220 0.638527740 0.490139130
0.551310930 0.580943390 0.492472280
0.597392940 0.775660860 0.490094130
0.266797130 0.490307000 0.280664640
0.166192710 0.535767690 0.241437510
0.358274040 0.539491150 0.356726960
0.447088680 0.474907540 0.356975140
0.372592940 0.422443740 0.481250060
0.607975190 0.574767290 0.442659780
0.644989110 0.725227040 0.445418440
0.638075180 0.422034960 0.438643030
0.573315070 0.320499680 0.368322460
0.567975250 0.366572750 0.562776410
0.279407940 0.523392470 0.182863300
0.306792930 0.510593360 0.351594620
0.190655150 0.561621010 0.147195710
0.130842390 0.596847200 0.268382310
0.605400150 0.582988350 0.332692410
0.627513130 0.500020840 0.466590670
0.640618740 0.714409380 0.334862110
0.692571330 0.766544620 0.461028240
0.393025820 0.476589490 0.398327120
0.343508340 0.460189200 0.566526520
0.468535830 0.554648850 0.362392950
0.592854890 0.369988190 0.457096980
0.603422190 0.385366440 0.650302620
0.608225510 0.258000440 0.330974190
0.201276620 0.498668300 0.380904810
0.220726900 0.578107640 0.346615380
0.253893830 0.543500550 0.152088470
0.259695760 0.374132100 0.339428270
0.296567020 0.378075330 0.246856700
0.238074220 0.380010740 0.228928220
0.108131340 0.462251820 0.173659210
0.119109720 0.438304800 0.285909930
0.157057270 0.416250330 0.200090810
0.172185850 0.584700770 0.103967120
0.102463520 0.584546620 0.294459060
0.374649340 0.559466800 0.266871010
0.357139750 0.598307730 0.417709590
0.471490810 0.422763330 0.410022200
0.449585270 0.457632970 0.260683730
0.341161410 0.373228880 0.440839810
0.412110960 0.388130480 0.520382510
0.311904670 0.476677120 0.555587180
0.359501410 0.490574350 0.610494720
0.492212820 0.569660830 0.317801600
0.474532860 0.576967460 0.422248850
0.643189010 0.640070720 0.563270330
0.681392220 0.619791660 0.477768050
0.617858660 0.625361550 0.310836630
0.551043900 0.571012160 0.564049950
0.529776240 0.543757360 0.460546970
0.536442450 0.630779860 0.480681420
0.596618250 0.826067750 0.460688490
0.599432300 0.781162890 0.563048240
0.565306960 0.751494640 0.474896680
0.648686510 0.751822190 0.296929760
0.692926690 0.801577010 0.505634960
0.649686330 0.417048460 0.341947200
0.677334990 0.401733390 0.493530260
0.531489200 0.288704040 0.401164150
0.565077870 0.363554840 0.288723350
0.530960270 0.415966530 0.569645460
0.550946700 0.297135200 0.575071940
0.609919030 0.433960750 0.665239260
0.630389320 0.356224840 0.663429290
0.632878690 0.269054400 0.286767830
0.617802640 0.220232330 0.372207540
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.21286782 0.52729552 0.32245861
0.26483600 0.39713374 0.27359035
0.13464477 0.45605148 0.22372254
0.64734622 0.63852774 0.49013913
0.55131093 0.58094339 0.49247228
0.59739294 0.77566086 0.49009413
0.26679713 0.49030700 0.28066464
0.16619271 0.53576769 0.24143751
0.35827404 0.53949115 0.35672696
0.44708868 0.47490754 0.35697514
0.37259294 0.42244374 0.48125006
0.60797519 0.57476729 0.44265978
0.64498911 0.72522704 0.44541844
0.63807518 0.42203496 0.43864303
0.57331507 0.32049968 0.36832246
0.56797525 0.36657275 0.56277641
0.27940794 0.52339247 0.18286330
0.30679293 0.51059336 0.35159462
0.19065515 0.56162101 0.14719571
0.13084239 0.59684720 0.26838231
0.60540015 0.58298835 0.33269241
0.62751313 0.50002084 0.46659067
0.64061874 0.71440938 0.33486211
0.69257133 0.76654462 0.46102824
0.39302582 0.47658949 0.39832712
0.34350834 0.46018920 0.56652652
0.46853583 0.55464885 0.36239295
0.59285489 0.36998819 0.45709698
0.60342219 0.38536644 0.65030262
0.60822551 0.25800044 0.33097419
0.20127662 0.49866830 0.38090481
0.22072690 0.57810764 0.34661538
0.25389383 0.54350055 0.15208847
0.25969576 0.37413210 0.33942827
0.29656702 0.37807533 0.24685670
0.23807422 0.38001074 0.22892822
0.10813134 0.46225182 0.17365921
0.11910972 0.43830480 0.28590993
0.15705727 0.41625033 0.20009081
0.17218585 0.58470077 0.10396712
0.10246352 0.58454662 0.29445906
0.37464934 0.55946680 0.26687101
0.35713975 0.59830773 0.41770959
0.47149081 0.42276333 0.41002220
0.44958527 0.45763297 0.26068373
0.34116141 0.37322888 0.44083981
0.41211096 0.38813048 0.52038251
0.31190467 0.47667712 0.55558718
0.35950141 0.49057435 0.61049472
0.49221282 0.56966083 0.31780160
0.47453286 0.57696746 0.42224885
0.64318901 0.64007072 0.56327033
0.68139222 0.61979166 0.47776805
0.61785866 0.62536155 0.31083663
0.55104390 0.57101216 0.56404995
0.52977624 0.54375736 0.46054697
0.53644245 0.63077986 0.48068142
0.59661825 0.82606775 0.46068849
0.59943230 0.78116289 0.56304824
0.56530696 0.75149464 0.47489668
0.64868651 0.75182219 0.29692976
0.69292669 0.80157701 0.50563496
0.64968633 0.41704846 0.34194720
0.67733499 0.40173339 0.49353026
0.53148920 0.28870404 0.40116415
0.56507787 0.36355484 0.28872335
0.53096027 0.41596653 0.56964546
0.55094670 0.29713520 0.57507194
0.60991903 0.43396075 0.66523926
0.63038932 0.35622484 0.66342929
0.63287869 0.26905440 0.28676783
0.61780264 0.22023233 0.37220754
position of ions in cartesian coordinates (Angst):
6.38603460 10.54591040 4.83687915
7.94508000 7.94267480 4.10385525
4.03934310 9.12102960 3.35583810
19.42038660 12.77055480 7.35208695
16.53932790 11.61886780 7.38708420
17.92178820 15.51321720 7.35141195
8.00391390 9.80614000 4.20996960
4.98578130 10.71535380 3.62156265
10.74822120 10.78982300 5.35090440
13.41266040 9.49815080 5.35462710
11.17778820 8.44887480 7.21875090
18.23925570 11.49534580 6.63989670
19.34967330 14.50454080 6.68127660
19.14225540 8.44069920 6.57964545
17.19945210 6.40999360 5.52483690
17.03925750 7.33145500 8.44164615
8.38223820 10.46784940 2.74294950
9.20378790 10.21186720 5.27391930
5.71965450 11.23242020 2.20793565
3.92527170 11.93694400 4.02573465
18.16200450 11.65976700 4.99038615
18.82539390 10.00041680 6.99886005
19.21856220 14.28818760 5.02293165
20.77713990 15.33089240 6.91542360
11.79077460 9.53178980 5.97490680
10.30525020 9.20378400 8.49789780
14.05607490 11.09297700 5.43589425
17.78564670 7.39976380 6.85645470
18.10266570 7.70732880 9.75453930
18.24676530 5.16000880 4.96461285
6.03829860 9.97336600 5.71357215
6.62180700 11.56215280 5.19923070
7.61681490 10.87001100 2.28132705
7.79087280 7.48264200 5.09142405
8.89701060 7.56150660 3.70285050
7.14222660 7.60021480 3.43392330
3.24394020 9.24503640 2.60488815
3.57329160 8.76609600 4.28864895
4.71171810 8.32500660 3.00136215
5.16557550 11.69401540 1.55950680
3.07390560 11.69093240 4.41688590
11.23948020 11.18933600 4.00306515
10.71419250 11.96615460 6.26564385
14.14472430 8.45526660 6.15033300
13.48755810 9.15265940 3.91025595
10.23484230 7.46457760 6.61259715
12.36332880 7.76260960 7.80573765
9.35714010 9.53354240 8.33380770
10.78504230 9.81148700 9.15742080
14.76638460 11.39321660 4.76702400
14.23598580 11.53934920 6.33373275
19.29567030 12.80141440 8.44905495
20.44176660 12.39583320 7.16652075
18.53575980 12.50723100 4.66254945
16.53131700 11.42024320 8.46074925
15.89328720 10.87514720 6.90820455
16.09327350 12.61559720 7.21022130
17.89854750 16.52135500 6.91032735
17.98296900 15.62325780 8.44572360
16.95920880 15.02989280 7.12345020
19.46059530 15.03644380 4.45394640
20.78780070 16.03154020 7.58452440
19.49058990 8.34096920 5.12920800
20.32004970 8.03466780 7.40295390
15.94467600 5.77408080 6.01746225
16.95233610 7.27109680 4.33085025
15.92880810 8.31933060 8.54468190
16.52840100 5.94270400 8.62607910
18.29757090 8.67921500 9.97858890
18.91167960 7.12449680 9.95143935
18.98636070 5.38108800 4.30151745
18.53407920 4.40464660 5.58311310
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1418 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450636E+04 (-0.4421210E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20145.12900281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10915367
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01180365
eigenvalues EBANDS = -1102.59775842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.63593823 eV
energy without entropy = 1450.62413458 energy(sigma->0) = 1450.63200368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217907E+04 (-0.1143045E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20145.12900281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10915367
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06054245
eigenvalues EBANDS = -2320.55394831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.72848713 eV
energy without entropy = 232.66794468 energy(sigma->0) = 232.70830632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5937075E+03 (-0.5904843E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20145.12900281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10915367
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02443176
eigenvalues EBANDS = -2914.22531000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.97898524 eV
energy without entropy = -361.00341700 energy(sigma->0) = -360.98712916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7217896E+02 (-0.7192797E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20145.12900281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10915367
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03967673
eigenvalues EBANDS = -2986.41951110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.15794137 eV
energy without entropy = -433.19761810 energy(sigma->0) = -433.17116695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1639793E+01 (-0.1637169E+01)
number of electron 184.0000110 magnetization
augmentation part 8.2832115 magnetization
Broyden mixing:
rms(total) = 0.42622E+01 rms(broyden)= 0.42597E+01
rms(prec ) = 0.44219E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20145.12900281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10915367
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03994511
eigenvalues EBANDS = -2988.05957204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79773393 eV
energy without entropy = -434.83767904 energy(sigma->0) = -434.81104897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585767E+02 (-0.1470208E+02)
number of electron 184.0000093 magnetization
augmentation part 6.3929988 magnetization
Broyden mixing:
rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20573.32656090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.36781860
PAW double counting = 10130.89160705 -9985.39867364
entropy T*S EENTRO = 0.05381343
eigenvalues EBANDS = -2534.16155961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.94005951 eV
energy without entropy = -388.99387294 energy(sigma->0) = -388.95799732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3452438E+01 (-0.1347988E+01)
number of electron 184.0000092 magnetization
augmentation part 6.1005568 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.2870 1.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20716.68690698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57014393
PAW double counting = 15042.14047859 -14897.37563942
entropy T*S EENTRO = 0.03837446
eigenvalues EBANDS = -2394.80756779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.48762167 eV
energy without entropy = -385.52599613 energy(sigma->0) = -385.50041315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1447437E+01 (-0.2198040E+00)
number of electron 184.0000094 magnetization
augmentation part 6.1944679 magnetization
Broyden mixing:
rms(total) = 0.43712E+00 rms(broyden)= 0.43704E+00
rms(prec ) = 0.45683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
2.2361 1.0680 1.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20789.90840004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.53295845
PAW double counting = 17260.97960704 -17116.42613055
entropy T*S EENTRO = 0.04336164
eigenvalues EBANDS = -2323.89507685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04018476 eV
energy without entropy = -384.08354641 energy(sigma->0) = -384.05463864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5563931E+00 (-0.1346669E+00)
number of electron 184.0000094 magnetization
augmentation part 6.1736524 magnetization
Broyden mixing:
rms(total) = 0.12614E+00 rms(broyden)= 0.12599E+00
rms(prec ) = 0.14477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
2.3040 1.0168 1.0168 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20871.39086054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56784037
PAW double counting = 18906.45565986 -18762.19962257
entropy T*S EENTRO = 0.03968473
eigenvalues EBANDS = -2245.58998909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48379169 eV
energy without entropy = -383.52347642 energy(sigma->0) = -383.49701993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5996859E-01 (-0.2965376E-01)
number of electron 184.0000094 magnetization
augmentation part 6.1566236 magnetization
Broyden mixing:
rms(total) = 0.10150E+00 rms(broyden)= 0.10133E+00
rms(prec ) = 0.11729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
2.2960 1.1791 0.8626 0.8057 0.8057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20891.73056383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19731714
PAW double counting = 19034.40765166 -18890.13718279
entropy T*S EENTRO = 0.03805302
eigenvalues EBANDS = -2225.83259384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42382310 eV
energy without entropy = -383.46187612 energy(sigma->0) = -383.43650744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2749449E-01 (-0.7107822E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1573322 magnetization
Broyden mixing:
rms(total) = 0.68172E-01 rms(broyden)= 0.68068E-01
rms(prec ) = 0.84362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.1928 1.5419 1.0879 1.0879 0.7947 0.5344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20900.03318532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33572543
PAW double counting = 19036.29560446 -18891.99161014
entropy T*S EENTRO = 0.04366816
eigenvalues EBANDS = -2217.68002674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39632861 eV
energy without entropy = -383.43999676 energy(sigma->0) = -383.41088466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2722764E-01 (-0.4545833E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1590585 magnetization
Broyden mixing:
rms(total) = 0.58253E-01 rms(broyden)= 0.58143E-01
rms(prec ) = 0.73238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
2.1786 1.7119 1.1579 1.1579 0.9306 0.5024 0.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20917.48969837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61084010
PAW double counting = 19014.09392821 -18869.72584130
entropy T*S EENTRO = 0.05306078
eigenvalues EBANDS = -2200.54488593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36910097 eV
energy without entropy = -383.42216174 energy(sigma->0) = -383.38678789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1203619E-01 (-0.2816469E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1550799 magnetization
Broyden mixing:
rms(total) = 0.55916E-01 rms(broyden)= 0.55718E-01
rms(prec ) = 0.67807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
2.2693 2.2693 1.0878 1.0878 0.8615 0.8615 0.4969 0.3156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20927.63313112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80659019
PAW double counting = 19019.77160070 -18875.38577213
entropy T*S EENTRO = 0.05050003
eigenvalues EBANDS = -2190.60034800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35706477 eV
energy without entropy = -383.40756480 energy(sigma->0) = -383.37389812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7189086E-02 (-0.4364320E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1532614 magnetization
Broyden mixing:
rms(total) = 0.43379E-01 rms(broyden)= 0.43257E-01
rms(prec ) = 0.52004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
2.3599 2.3599 1.0707 1.0707 0.9760 0.9760 0.5433 0.5433 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20939.93025533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00051953
PAW double counting = 19006.49349392 -18862.08303164
entropy T*S EENTRO = 0.04943157
eigenvalues EBANDS = -2178.51352929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34987569 eV
energy without entropy = -383.39930726 energy(sigma->0) = -383.36635288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1645891E-02 (-0.1243561E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1509512 magnetization
Broyden mixing:
rms(total) = 0.44196E-01 rms(broyden)= 0.44094E-01
rms(prec ) = 0.53496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
2.5459 2.5459 1.0828 1.0828 1.0839 1.0839 0.8096 0.5708 0.3422 0.3330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20945.81534480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07332892
PAW double counting = 18996.29421558 -18851.87432642
entropy T*S EENTRO = 0.05257086
eigenvalues EBANDS = -2172.71546126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35152158 eV
energy without entropy = -383.40409244 energy(sigma->0) = -383.36904520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8511220E-03 (-0.2762675E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1510397 magnetization
Broyden mixing:
rms(total) = 0.23270E-01 rms(broyden)= 0.23091E-01
rms(prec ) = 0.29424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
3.2849 2.5060 1.0037 1.0037 1.1461 1.1461 1.0890 0.6580 0.6580 0.3356
0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20957.05139043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20475683
PAW double counting = 18978.18155781 -18833.74287583
entropy T*S EENTRO = 0.05069504
eigenvalues EBANDS = -2161.62861168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35237270 eV
energy without entropy = -383.40306774 energy(sigma->0) = -383.36927105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5319506E-02 (-0.5671968E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1494461 magnetization
Broyden mixing:
rms(total) = 0.23998E-01 rms(broyden)= 0.23908E-01
rms(prec ) = 0.28636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
3.3991 2.4911 1.1902 1.1902 1.1062 0.9855 0.9855 0.8073 0.5410 0.5410
0.3705 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20966.84562038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32453540
PAW double counting = 18967.98451510 -18823.53607794
entropy T*S EENTRO = 0.04883119
eigenvalues EBANDS = -2151.96737114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35769221 eV
energy without entropy = -383.40652340 energy(sigma->0) = -383.37396927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5562699E-02 (-0.2819566E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1499464 magnetization
Broyden mixing:
rms(total) = 0.16570E-01 rms(broyden)= 0.16486E-01
rms(prec ) = 0.20031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
4.0471 2.4651 1.0748 1.0748 1.3677 1.2410 1.1325 1.1325 0.7741 0.5300
0.5300 0.3639 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20970.43342258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34829679
PAW double counting = 18963.16794129 -18818.71915926
entropy T*S EENTRO = 0.05053627
eigenvalues EBANDS = -2148.41094298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36325490 eV
energy without entropy = -383.41379118 energy(sigma->0) = -383.38010033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1155378E-01 (-0.2353488E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1490719 magnetization
Broyden mixing:
rms(total) = 0.82742E-02 rms(broyden)= 0.82550E-02
rms(prec ) = 0.10322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
5.5135 2.6484 2.3995 1.2615 1.0486 1.0486 1.0346 1.0346 0.8472 0.8472
0.5207 0.5207 0.3634 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20978.61430701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39698330
PAW double counting = 18954.60642403 -18810.15424906
entropy T*S EENTRO = 0.05006804
eigenvalues EBANDS = -2140.29322354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37480869 eV
energy without entropy = -383.42487673 energy(sigma->0) = -383.39149803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9204038E-02 (-0.1647310E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1489383 magnetization
Broyden mixing:
rms(total) = 0.90481E-02 rms(broyden)= 0.90444E-02
rms(prec ) = 0.10238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
6.0197 2.6774 2.4504 1.2417 1.0725 1.0725 1.0334 1.0334 0.9926 0.9926
0.7064 0.5292 0.5292 0.3645 0.3241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20983.27640774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41092596
PAW double counting = 18951.37809853 -18806.92533515
entropy T*S EENTRO = 0.05030605
eigenvalues EBANDS = -2135.65509593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38401273 eV
energy without entropy = -383.43431877 energy(sigma->0) = -383.40078141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4691294E-02 (-0.4865441E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1491999 magnetization
Broyden mixing:
rms(total) = 0.42161E-02 rms(broyden)= 0.41887E-02
rms(prec ) = 0.48844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
6.2060 2.7143 2.5558 1.3056 1.3056 1.0149 1.0149 1.0462 1.0462 1.0515
0.7545 0.7545 0.5270 0.5270 0.3641 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20983.99194462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40372307
PAW double counting = 18953.38970881 -18808.93581803
entropy T*S EENTRO = 0.04999084
eigenvalues EBANDS = -2134.93785965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38870402 eV
energy without entropy = -383.43869486 energy(sigma->0) = -383.40536763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4070398E-02 (-0.2115889E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1488484 magnetization
Broyden mixing:
rms(total) = 0.35462E-02 rms(broyden)= 0.35377E-02
rms(prec ) = 0.40736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
6.6093 3.1731 2.4398 1.7715 1.4365 1.0402 1.0402 1.1409 1.0108 1.0108
0.8605 0.8605 0.6505 0.5265 0.5265 0.3642 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20984.57275496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40180447
PAW double counting = 18958.98639960 -18814.53289763
entropy T*S EENTRO = 0.04981325
eigenvalues EBANDS = -2134.35863470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39277442 eV
energy without entropy = -383.44258767 energy(sigma->0) = -383.40937884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3893168E-02 (-0.2274308E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1488010 magnetization
Broyden mixing:
rms(total) = 0.22386E-02 rms(broyden)= 0.22347E-02
rms(prec ) = 0.25636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
7.2078 3.6217 2.2670 2.2670 1.2296 1.2296 1.0895 1.0895 0.9789 0.9789
1.0125 0.7768 0.7768 0.7629 0.5269 0.5269 0.3642 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20985.03603324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39335541
PAW double counting = 18962.61797484 -18818.16373821
entropy T*S EENTRO = 0.04972585
eigenvalues EBANDS = -2133.89144779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39666759 eV
energy without entropy = -383.44639343 energy(sigma->0) = -383.41324287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1520344E-02 (-0.6350864E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1488691 magnetization
Broyden mixing:
rms(total) = 0.14720E-02 rms(broyden)= 0.14680E-02
rms(prec ) = 0.16848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
7.3351 3.6964 2.3775 2.3775 1.2075 1.2075 1.0308 1.0308 1.1840 1.1840
0.8609 0.8609 0.9102 0.7468 0.7468 0.5269 0.5269 0.3642 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20985.23028513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38933322
PAW double counting = 18963.07787231 -18818.62326921
entropy T*S EENTRO = 0.04979832
eigenvalues EBANDS = -2133.69513299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39818793 eV
energy without entropy = -383.44798626 energy(sigma->0) = -383.41478737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7162184E-03 (-0.1838712E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1488467 magnetization
Broyden mixing:
rms(total) = 0.13619E-02 rms(broyden)= 0.13612E-02
rms(prec ) = 0.15633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5827
7.8432 4.3210 2.5466 2.5466 1.5433 1.5433 1.1131 1.1131 0.9773 0.9773
1.0088 1.0088 1.0255 0.8055 0.8055 0.7323 0.5269 0.5269 0.3642 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20985.26430859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38751851
PAW double counting = 18962.24809860 -18817.79331746
entropy T*S EENTRO = 0.04979276
eigenvalues EBANDS = -2133.66018352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39890415 eV
energy without entropy = -383.44869691 energy(sigma->0) = -383.41550174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1008027E-02 (-0.5616603E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1487928 magnetization
Broyden mixing:
rms(total) = 0.63104E-03 rms(broyden)= 0.62886E-03
rms(prec ) = 0.72450E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5766
7.9441 4.6830 2.5190 2.5190 1.5535 1.2768 1.2768 1.2170 1.2170 1.0155
1.0155 0.9348 0.9348 0.8348 0.8348 0.7949 0.7949 0.5269 0.5269 0.3642
0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20985.38027750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38670599
PAW double counting = 18962.18871274 -18817.73410059
entropy T*S EENTRO = 0.04983450
eigenvalues EBANDS = -2133.54428287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39991218 eV
energy without entropy = -383.44974668 energy(sigma->0) = -383.41652368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2163427E-03 (-0.4201094E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1487593 magnetization
Broyden mixing:
rms(total) = 0.45682E-03 rms(broyden)= 0.45627E-03
rms(prec ) = 0.53427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6110
8.2264 4.8813 2.5786 2.5786 1.5984 1.5984 1.4316 1.4316 1.0597 1.0597
0.9808 0.9808 1.0263 1.0263 0.3242 0.3642 0.5269 0.5269 0.8439 0.8439
0.8084 0.7454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20985.40966619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38686520
PAW double counting = 18962.21316087 -18817.75884747
entropy T*S EENTRO = 0.04981403
eigenvalues EBANDS = -2133.51495050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40012852 eV
energy without entropy = -383.44994255 energy(sigma->0) = -383.41673320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2294650E-03 (-0.9640803E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1487989 magnetization
Broyden mixing:
rms(total) = 0.34002E-03 rms(broyden)= 0.33928E-03
rms(prec ) = 0.38917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6222
8.3750 5.3192 2.6473 2.5896 1.7875 1.7875 1.2300 1.2300 1.0912 1.0912
1.2088 0.9691 0.9691 0.9642 0.9642 0.9018 0.8422 0.8422 0.7581 0.5269
0.5269 0.3242 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20985.43691651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38654385
PAW double counting = 18961.75001150 -18817.29576278
entropy T*S EENTRO = 0.04981675
eigenvalues EBANDS = -2133.48754636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40035798 eV
energy without entropy = -383.45017473 energy(sigma->0) = -383.41696357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7162369E-04 (-0.2374385E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1488053 magnetization
Broyden mixing:
rms(total) = 0.28001E-03 rms(broyden)= 0.27907E-03
rms(prec ) = 0.31870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6449
8.4587 5.4947 3.0189 2.5611 1.9264 1.9264 1.2957 1.2957 1.0999 1.0999
1.2200 1.2200 0.9668 0.9668 1.0076 1.0076 0.3242 0.3642 0.5269 0.5269
0.8086 0.8086 0.8108 0.7399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20985.44764907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38657946
PAW double counting = 18961.81480943 -18817.36053504
entropy T*S EENTRO = 0.04984186
eigenvalues EBANDS = -2133.47697180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40042961 eV
energy without entropy = -383.45027147 energy(sigma->0) = -383.41704356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7446513E-04 (-0.2812215E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1487956 magnetization
Broyden mixing:
rms(total) = 0.16733E-03 rms(broyden)= 0.16689E-03
rms(prec ) = 0.19414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6692
8.6218 5.9400 3.4754 2.4712 2.1455 1.6695 1.4103 1.4103 1.2125 1.2125
1.0445 1.0445 0.9829 0.9829 0.3242 0.3642 0.5269 0.5269 0.9990 0.9990
1.0267 0.9260 0.8323 0.8323 0.7487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20985.46042382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38665404
PAW double counting = 18961.57460455 -18817.12030628
entropy T*S EENTRO = 0.04984266
eigenvalues EBANDS = -2133.46437077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40050407 eV
energy without entropy = -383.45034673 energy(sigma->0) = -383.41711829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3251979E-04 (-0.1298366E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1487946 magnetization
Broyden mixing:
rms(total) = 0.99889E-04 rms(broyden)= 0.99737E-04
rms(prec ) = 0.11659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6968
8.6779 6.1923 3.8260 2.4563 2.4563 1.7237 1.7237 1.2760 1.2760 1.2439
1.2439 1.0416 1.0416 0.9675 0.9675 1.0003 1.0003 1.0551 0.3242 0.3642
0.5269 0.5269 0.8194 0.8194 0.8100 0.7546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20985.46950825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38669012
PAW double counting = 18961.51689140 -18817.06261030
entropy T*S EENTRO = 0.04983620
eigenvalues EBANDS = -2133.45533131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40053659 eV
energy without entropy = -383.45037279 energy(sigma->0) = -383.41714866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2118063E-04 (-0.8637447E-07)
number of electron 184.0000094 magnetization
augmentation part 6.1487986 magnetization
Broyden mixing:
rms(total) = 0.65577E-04 rms(broyden)= 0.65488E-04
rms(prec ) = 0.74851E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7281
8.7771 6.4895 4.1014 2.5855 2.5855 1.8910 1.8910 1.2401 1.2401 1.3771
1.3771 1.1723 1.0336 1.0336 0.9833 0.9833 1.0045 1.0045 0.3242 0.3642
0.5269 0.5269 0.8279 0.8279 0.8904 0.8500 0.7502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20985.47651128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38676288
PAW double counting = 18961.57998486 -18817.12570081
entropy T*S EENTRO = 0.04983296
eigenvalues EBANDS = -2133.44842193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40055777 eV
energy without entropy = -383.45039073 energy(sigma->0) = -383.41716876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1242814E-04 (-0.4970494E-07)
number of electron 184.0000094 magnetization
augmentation part 6.1487945 magnetization
Broyden mixing:
rms(total) = 0.45886E-04 rms(broyden)= 0.45826E-04
rms(prec ) = 0.51049E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7454
8.8132 6.7813 4.4620 2.6490 2.6156 1.9689 1.9689 1.5003 1.5003 1.2561
1.2561 1.2390 1.0410 1.0410 0.9725 0.9725 0.3242 0.3642 0.5269 0.5269
1.0017 1.0017 0.9208 0.9208 0.8267 0.8267 0.8415 0.7518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20985.47977290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38674438
PAW double counting = 18961.67168818 -18817.21739988
entropy T*S EENTRO = 0.04983147
eigenvalues EBANDS = -2133.44515700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40057020 eV
energy without entropy = -383.45040167 energy(sigma->0) = -383.41718069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5300741E-05 (-0.2533279E-07)
number of electron 184.0000094 magnetization
augmentation part 6.1487945 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.39178996
-Hartree energ DENC = -20985.48161506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38675159
PAW double counting = 18961.68559245 -18817.23129677
entropy T*S EENTRO = 0.04983194
eigenvalues EBANDS = -2133.44333521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40057550 eV
energy without entropy = -383.45040744 energy(sigma->0) = -383.41718615
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.5805 2 -57.4182 3 -57.9618 4 -57.6515 5 -57.5563
6 -58.0316 7 -93.0631 8 -93.5163 9 -93.0429 10 -92.7631
11 -92.7603 12 -93.1801 13 -93.5867 14 -93.1322 15 -92.8197
16 -92.7879 17 -79.3647 18 -79.7057 19 -80.4305 20 -80.2413
21 -79.5204 22 -79.8124 23 -80.5021 24 -80.3132 25 -71.9699
26 -72.2038 27 -72.2497 28 -71.9332 29 -72.1494 30 -72.3073
31 -41.7000 32 -41.6061 33 -43.4114 34 -41.2143 35 -41.1684
36 -41.2781 37 -41.7584 38 -41.7939 39 -41.7279 40 -44.7581
41 -44.6897 42 -39.7441 43 -39.7312 44 -39.6808 45 -39.7716
46 -39.7046 47 -39.7805 48 -42.9074 49 -42.9280 50 -42.8852
51 -42.9774 52 -41.7714 53 -41.6931 54 -43.5278 55 -41.4756
56 -41.4182 57 -41.4958 58 -41.8286 59 -41.8543 60 -41.7999
61 -44.8189 62 -44.7567 63 -39.9217 64 -39.8170 65 -39.8418
66 -39.8062 67 -39.7453 68 -39.7993 69 -42.9030 70 -42.9083
71 -43.0197 72 -43.0379
E-fermi : -5.1747 XC(G=0): -1.0278 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0675 2.00000
2 -25.0085 2.00000
3 -24.5278 2.00000
4 -24.4498 2.00000
5 -24.1569 2.00000
6 -24.0583 2.00000
7 -23.6459 2.00000
8 -23.5260 2.00000
9 -20.5434 2.00000
10 -20.5085 2.00000
11 -20.3328 2.00000
12 -20.3088 2.00000
13 -19.5562 2.00000
14 -19.5467 2.00000
15 -17.3132 2.00000
16 -17.2239 2.00000
17 -16.8474 2.00000
18 -16.6958 2.00000
19 -16.4447 2.00000
20 -16.2720 2.00000
21 -13.7204 2.00000
22 -13.5951 2.00000
23 -13.3768 2.00000
24 -13.2285 2.00000
25 -12.8182 2.00000
26 -12.7564 2.00000
27 -12.5712 2.00000
28 -12.5132 2.00000
29 -12.2660 2.00000
30 -12.1379 2.00000
31 -11.6976 2.00000
32 -11.6263 2.00000
33 -11.4290 2.00000
34 -11.3362 2.00000
35 -11.3006 2.00000
36 -11.2809 2.00000
37 -10.5643 2.00000
38 -10.5192 2.00000
39 -10.2552 2.00000
40 -10.1732 2.00000
41 -10.0308 2.00000
42 -9.9191 2.00000
43 -9.8654 2.00000
44 -9.7800 2.00000
45 -9.6663 2.00000
46 -9.6501 2.00000
47 -9.5628 2.00000
48 -9.5450 2.00000
49 -9.4460 2.00000
50 -9.3976 2.00000
51 -9.3065 2.00000
52 -9.2067 2.00000
53 -9.1621 2.00000
54 -9.0987 2.00000
55 -9.0748 2.00000
56 -8.9352 2.00000
57 -8.8175 2.00000
58 -8.7099 2.00000
59 -8.6384 2.00000
60 -8.6300 2.00000
61 -8.4766 2.00000
62 -8.4444 2.00000
63 -8.2207 2.00000
64 -8.1712 2.00000
65 -8.1153 2.00000
66 -8.0664 2.00000
67 -7.9254 2.00000
68 -7.9211 2.00000
69 -7.8629 2.00000
70 -7.7866 2.00000
71 -7.5426 2.00000
72 -7.4559 2.00000
73 -7.4405 2.00000
74 -7.3459 2.00000
75 -7.1956 2.00000
76 -7.1142 2.00000
77 -7.0530 2.00000
78 -7.0328 2.00000
79 -6.8799 2.00000
80 -6.8467 2.00000
81 -6.7808 2.00000
82 -6.7244 2.00000
83 -6.7138 2.00000
84 -6.5597 2.00000
85 -6.1073 2.00000
86 -6.0516 2.00000
87 -5.9461 2.00000
88 -5.8879 2.00001
89 -5.3854 2.05964
90 -5.3694 2.04427
91 -5.3418 1.99714
92 -5.3090 1.89894
93 -0.8344 -0.00000
94 -0.7592 -0.00000
95 -0.3755 -0.00000
96 -0.3002 -0.00000
97 -0.1918 -0.00000
98 -0.1070 -0.00000
99 -0.0437 -0.00000
100 -0.0019 -0.00000
101 0.1532 0.00000
102 0.2570 0.00000
103 0.2873 0.00000
104 0.3481 0.00000
105 0.3896 0.00000
106 0.4106 0.00000
107 0.5253 0.00000
108 0.5438 0.00000
109 0.5700 0.00000
110 0.6213 0.00000
111 0.6607 0.00000
112 0.6759 0.00000
113 0.6826 0.00000
114 0.7089 0.00000
115 0.7539 0.00000
116 0.7887 0.00000
117 0.8101 0.00000
118 0.8234 0.00000
119 0.8468 0.00000
120 0.8615 0.00000
121 0.9141 0.00000
122 0.9226 0.00000
123 0.9438 0.00000
124 1.0570 0.00000
125 1.0736 0.00000
126 1.0859 0.00000
127 1.0978 0.00000
128 1.1215 0.00000
129 1.1684 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.100 0.203 -0.036 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4973.65773 4136.45344 5518.26783 666.64295 -457.83733 1331.04600
Hartree 6940.29422 6272.26808 7772.91833 566.24717 -386.47331 1281.91381
E(xc) -723.94471 -724.28776 -724.06577 0.27740 -0.30028 -0.00871
Local -13904.84171-12397.96371-15259.15889 -1225.11728 822.65540 -2615.03434
n-local -65.12304 -62.85574 -64.77059 -0.20157 -0.25112 -1.94556
augment 10.91966 10.19273 10.07780 -0.35154 1.45267 -0.01359
Kinetic 2746.64075 2742.76889 2723.27983 -7.08844 20.95392 4.30180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6343497 -10.6613287 -10.6887236 0.4086919 0.1999492 0.2593988
in kB -1.7151041 -1.8979266 -1.9028034 0.0727552 0.0355949 0.0461781
external PRESSURE = -1.8386113 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.993E+02 -.310E+02 -.107E+03 -.981E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.328E+01 -.218E-04 -.939E-05 0.786E-05
0.582E+02 0.183E+03 0.280E+02 -.579E+02 -.180E+03 -.277E+02 -.304E+00 -.304E+01 -.257E+00 -.714E-05 -.177E-04 -.285E-05
0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.252E+00 0.390E-05 0.214E-04 0.946E-05
-.132E+03 -.313E+02 -.105E+03 0.129E+03 0.315E+02 0.102E+03 0.272E+01 -.143E+00 0.261E+01 -.475E-05 -.461E-04 -.181E-04
0.647E+02 -.649E+02 -.987E+02 -.619E+02 0.643E+02 0.974E+02 -.285E+01 0.812E+00 0.119E+01 0.562E-04 -.317E-04 -.758E-05
0.520E+02 -.151E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.222E+01 0.165E+01 0.125E+01 0.952E-05 -.823E-04 0.418E-04
0.850E+02 0.548E+02 -.119E+01 -.872E+02 -.567E+02 -.416E+00 0.218E+01 0.182E+01 0.161E+01 0.148E-04 0.178E-05 0.569E-04
0.117E+03 0.232E+02 -.218E+02 -.118E+03 -.260E+02 0.234E+02 0.161E+00 0.284E+01 -.162E+01 -.437E-04 0.727E-05 0.341E-04
-.205E+02 -.159E+03 0.265E+02 0.222E+02 0.162E+03 -.277E+02 -.164E+01 -.248E+01 0.122E+01 -.114E-03 0.113E-03 -.534E-04
-.422E+02 0.982E+02 0.776E+02 0.437E+02 -.989E+02 -.786E+02 -.143E+01 0.579E+00 0.102E+01 0.224E-03 0.626E-04 -.309E-04
0.194E+02 0.163E+03 -.769E+02 -.196E+02 -.165E+03 0.783E+02 0.257E+00 0.215E+01 -.149E+01 0.768E-06 -.141E-03 0.285E-04
-.398E+02 -.522E+02 -.459E+02 0.381E+02 0.549E+02 0.466E+02 0.175E+01 -.272E+01 -.832E+00 0.394E-04 -.662E-04 -.946E-05
-.431E+02 -.899E+02 -.560E+02 0.411E+02 0.896E+02 0.586E+02 0.203E+01 0.359E+00 -.267E+01 0.298E-04 -.484E-04 0.925E-05
-.212E+03 0.102E+03 0.509E+02 0.214E+03 -.104E+03 -.523E+02 -.186E+01 0.239E+01 0.148E+01 -.823E-05 -.874E-05 0.570E-04
0.508E+02 0.103E+03 0.887E+02 -.526E+02 -.103E+03 -.904E+02 0.178E+01 0.664E+00 0.177E+01 0.202E-04 0.748E-04 0.858E-04
0.716E+02 0.113E+03 -.104E+03 -.731E+02 -.113E+03 0.106E+03 0.158E+01 0.221E+00 -.145E+01 0.153E-03 0.347E-04 0.295E-04
-.842E+02 -.652E+02 0.262E+03 0.120E+03 0.625E+02 -.272E+03 -.360E+02 0.266E+01 0.104E+02 -.813E-04 -.256E-04 0.298E-04
0.783E+02 -.557E+02 -.103E+03 -.853E+02 0.529E+02 0.121E+03 0.692E+01 0.286E+01 -.176E+02 -.158E-03 0.407E-05 -.440E-04
0.657E+02 -.111E+03 0.243E+03 -.319E+02 0.102E+03 -.241E+03 -.338E+02 0.871E+01 -.170E+01 0.125E-05 -.826E-04 0.631E-04
0.235E+03 -.228E+03 -.518E+02 -.219E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.860E+01 0.567E-04 -.472E-04 0.598E-04
-.387E+02 0.196E+02 0.295E+03 0.235E+02 -.482E+02 -.314E+03 0.152E+02 0.287E+02 0.185E+02 0.754E-04 -.238E-04 0.333E-04
-.212E+03 0.466E+02 -.837E+02 0.217E+03 -.451E+02 0.984E+02 -.532E+01 -.153E+01 -.147E+02 0.477E-05 -.135E-03 0.172E-04
-.873E+02 -.121E+03 0.251E+03 0.765E+02 0.880E+02 -.256E+03 0.108E+02 0.327E+02 0.556E+01 0.243E-04 -.135E-03 -.163E-04
-.311E+03 -.172E+03 -.278E+02 0.337E+03 0.158E+03 0.440E+01 -.264E+02 0.139E+02 0.234E+02 -.202E-04 -.188E-03 -.416E-04
-.378E+00 0.506E+02 -.724E+01 0.119E+00 -.522E+02 0.782E+01 0.118E+00 0.159E+01 -.538E+00 0.488E-04 -.258E-05 -.834E-04
0.995E+02 0.414E+02 -.204E+03 -.984E+02 -.567E+02 0.207E+03 -.111E+01 0.153E+02 -.316E+01 -.234E-04 0.689E-04 0.642E-04
0.240E+02 -.121E+03 0.746E+02 -.379E+02 0.121E+03 -.795E+02 0.139E+02 -.231E+00 0.490E+01 0.934E-04 0.822E-04 -.179E-04
-.440E+02 0.132E+03 0.377E+00 0.430E+02 -.133E+03 -.164E+00 0.974E+00 0.697E+00 -.401E+00 0.624E-04 0.919E-05 0.122E-03
-.701E+02 0.801E+02 -.212E+03 0.566E+02 -.855E+02 0.218E+03 0.133E+02 0.531E+01 -.585E+01 -.588E-04 -.201E-04 -.108E-03
-.746E+02 0.185E+03 0.101E+03 0.608E+02 -.186E+03 -.107E+03 0.139E+02 0.127E+01 0.602E+01 0.207E-04 0.125E-03 0.100E-03
0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.118E-04 -.980E-06 0.116E-04
0.937E+01 -.738E+02 -.428E+02 -.823E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.554E-05 0.285E-05 0.806E-05
0.457E+02 -.463E+02 0.775E+02 -.518E+02 0.497E+02 -.815E+02 0.614E+01 -.335E+01 0.395E+01 -.188E-04 0.810E-06 -.476E-05
0.268E+02 0.632E+02 -.495E+02 -.275E+02 -.655E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.555E-06 -.967E-05 0.289E-05
-.359E+02 0.600E+02 0.339E+02 0.406E+02 -.619E+02 -.359E+02 -.465E+01 0.190E+01 0.196E+01 0.489E-05 -.147E-04 -.924E-06
0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 -.341E-05 -.638E-05 -.433E-05
0.719E+02 0.143E+02 0.469E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.551E+00 0.367E+01 0.267E-05 0.286E-05 0.171E-05
0.568E+02 0.406E+02 -.475E+02 -.590E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.596E-06 0.809E-05 0.539E-05
0.312E+01 0.677E+02 0.277E+02 0.128E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.794E-06 0.859E-05 0.184E-05
0.644E+02 -.602E+02 0.934E+02 -.690E+02 0.642E+02 -.991E+02 0.458E+01 -.401E+01 0.567E+01 -.780E-05 -.526E-05 -.583E-05
0.113E+03 0.209E+00 -.450E+02 -.121E+03 -.208E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 0.298E-04 0.170E-05 0.199E-05
-.114E+02 -.345E+02 0.490E+02 0.124E+02 0.353E+02 -.519E+02 -.102E+01 -.867E+00 0.286E+01 0.980E-05 0.198E-04 -.119E-04
0.899E+01 -.629E+02 -.272E+02 -.905E+01 0.653E+02 0.291E+02 0.611E-01 -.245E+01 -.190E+01 0.111E-05 0.254E-04 0.294E-05
-.107E+02 0.412E+02 -.868E+01 0.122E+02 -.433E+02 0.102E+02 -.148E+01 0.210E+01 -.159E+01 0.356E-04 -.130E-04 0.370E-05
-.546E+01 0.231E+02 0.576E+02 0.559E+01 -.239E+02 -.607E+02 -.152E+00 0.729E+00 0.303E+01 0.227E-04 -.177E-06 -.123E-04
0.267E+02 0.601E+02 -.172E+01 -.287E+02 -.621E+02 0.474E+00 0.194E+01 0.205E+01 0.125E+01 -.861E-05 -.366E-04 -.158E-04
-.156E+02 0.442E+02 -.322E+02 0.180E+02 -.457E+02 0.334E+02 -.247E+01 0.146E+01 -.123E+01 0.257E-04 -.261E-04 0.335E-06
0.866E+02 -.192E+02 -.264E+02 -.934E+02 0.214E+02 0.253E+02 0.675E+01 -.225E+01 0.112E+01 -.418E-04 0.199E-04 0.307E-05
-.180E+02 -.432E+02 -.791E+02 0.214E+02 0.474E+02 0.838E+02 -.338E+01 -.421E+01 -.474E+01 0.160E-04 0.330E-04 0.327E-04
-.390E+02 -.385E+02 0.699E+02 0.438E+02 0.406E+02 -.747E+02 -.491E+01 -.216E+01 0.472E+01 -.196E-04 -.502E-05 0.248E-04
0.449E+01 -.547E+02 -.589E+02 -.347E+01 0.579E+02 0.651E+02 -.121E+01 -.322E+01 -.631E+01 0.549E-05 -.114E-04 -.402E-04
-.213E+02 -.108E+02 -.860E+02 0.208E+02 0.109E+02 0.912E+02 0.552E+00 -.103E+00 -.522E+01 -.385E-05 -.546E-05 0.204E-05
-.946E+02 0.159E+02 -.783E+01 0.995E+02 -.177E+02 0.699E+01 -.491E+01 0.182E+01 0.841E+00 -.854E-05 -.104E-04 -.658E-05
-.374E+02 -.629E+02 0.749E+02 0.403E+02 0.696E+02 -.777E+02 -.298E+01 -.682E+01 0.286E+01 0.304E-05 -.164E-04 0.295E-05
0.129E+02 -.493E+01 -.833E+02 -.129E+02 0.390E+01 0.889E+02 0.976E-01 0.104E+01 -.540E+01 0.106E-04 -.558E-05 0.626E-05
0.356E+02 0.247E+02 0.233E+01 -.388E+02 -.286E+02 -.472E+01 0.323E+01 0.377E+01 0.241E+01 0.873E-05 -.811E-05 -.691E-05
0.384E+02 -.676E+02 -.110E+02 -.404E+02 0.722E+02 0.103E+02 0.213E+01 -.472E+01 0.821E+00 0.705E-05 -.365E-05 0.102E-05
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.873E+02 -.161E+02 0.172E+00 -.493E+01 0.214E+01 0.187E-05 -.316E-04 0.126E-04
0.377E+01 -.358E+02 -.736E+02 -.354E+01 0.364E+02 0.789E+02 -.227E+00 -.555E+00 -.532E+01 0.110E-06 -.173E-04 0.132E-04
0.615E+02 -.156E+02 -.414E+00 -.662E+02 0.133E+02 -.687E+00 0.473E+01 0.232E+01 0.110E+01 0.121E-04 -.154E-04 0.937E-05
-.361E+02 -.891E+02 0.868E+02 0.382E+02 0.954E+02 -.919E+02 -.206E+01 -.626E+01 0.503E+01 0.480E-05 -.162E-04 -.148E-04
-.377E+02 -.905E+02 -.711E+02 0.381E+02 0.965E+02 0.768E+02 -.340E+00 -.606E+01 -.569E+01 -.596E-05 -.490E-04 -.152E-04
-.476E+02 0.152E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.733E+00 0.155E+00 0.298E+01 0.299E-05 -.222E-05 0.164E-04
-.721E+02 0.257E+02 -.192E+02 0.745E+02 -.265E+02 0.209E+02 -.243E+01 0.836E+00 -.170E+01 -.166E-04 -.556E-05 0.682E-06
0.365E+02 0.451E+02 0.302E+00 -.392E+02 -.465E+02 0.689E+00 0.264E+01 0.133E+01 -.981E+00 0.125E-04 0.121E-04 0.952E-05
0.598E+01 0.219E+01 0.531E+02 -.652E+01 -.431E+00 -.556E+02 0.541E+00 -.178E+01 0.248E+01 0.120E-04 0.217E-05 0.243E-04
0.351E+02 -.181E+01 -.294E+02 -.375E+02 0.386E+01 0.296E+02 0.232E+01 -.203E+01 -.216E+00 0.458E-04 -.132E-04 -.451E-05
0.175E+02 0.580E+02 -.255E+02 -.186E+02 -.609E+02 0.259E+02 0.109E+01 0.286E+01 -.414E+00 0.314E-04 0.300E-04 -.151E-04
-.291E+02 -.578E+02 -.556E+02 0.304E+02 0.647E+02 0.573E+02 -.131E+01 -.689E+01 -.167E+01 -.140E-04 -.672E-04 -.376E-04
-.764E+02 0.576E+02 -.451E+02 0.821E+02 -.618E+02 0.466E+02 -.568E+01 0.417E+01 -.148E+01 -.547E-04 0.427E-04 -.428E-04
-.709E+02 0.120E+02 0.649E+02 0.760E+02 -.105E+02 -.697E+02 -.515E+01 -.153E+01 0.477E+01 0.266E-04 0.299E-04 0.173E-05
-.357E+02 0.836E+02 -.329E+02 0.376E+02 -.890E+02 0.372E+02 -.196E+01 0.538E+01 -.431E+01 0.977E-05 0.695E-05 0.332E-04
-----------------------------------------------------------------------------------------------
0.387E+02 -.593E+02 -.321E+02 -.625E-12 -.568E-13 -.107E-12 -.387E+02 0.593E+02 0.321E+02 0.520E-03 -.656E-03 0.412E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38603 10.54591 4.83688 0.013438 -0.004249 -0.015215
7.94508 7.94267 4.10386 0.015538 -0.009629 0.010725
4.03934 9.12103 3.35584 0.006430 -0.004801 -0.002667
19.42039 12.77055 7.35209 0.048380 0.059882 0.038624
16.53933 11.61887 7.38708 -0.010349 0.229903 -0.105986
17.92179 15.51322 7.35141 -0.012008 -0.012359 0.007777
8.00391 9.80614 4.20997 0.008873 0.000611 -0.000548
4.98578 10.71535 3.62156 -0.006295 -0.016377 0.012333
10.74822 10.78982 5.35090 -0.012703 -0.004122 -0.010208
13.41266 9.49815 5.35463 0.075745 -0.147257 0.033955
11.17779 8.44887 7.21875 0.032752 -0.040752 -0.038784
18.23926 11.49535 6.63990 0.078366 0.030909 -0.101852
19.34967 14.50454 6.68128 -0.035269 -0.032102 -0.046694
19.14226 8.44070 6.57965 0.081171 0.075832 0.059989
17.19945 6.40999 5.52484 -0.035123 0.137348 0.026064
17.03926 7.33146 8.44165 0.158723 0.033307 0.300725
8.38224 10.46785 2.74295 0.005879 -0.013272 -0.003582
9.20379 10.21187 5.27392 -0.012793 -0.002384 -0.000231
5.71965 11.23242 2.20794 0.015090 -0.000335 -0.002336
3.92527 11.93694 4.02573 0.007190 0.007891 0.001855
18.16200 11.65977 4.99039 -0.009517 0.059411 0.090864
18.82539 10.00042 6.99886 0.034377 -0.080373 -0.007871
19.21856 14.28819 5.02293 0.010262 0.020998 0.019228
20.77714 15.33089 6.91542 0.031235 0.010497 -0.006201
11.79077 9.53179 5.97491 -0.140731 -0.021207 0.049126
10.30525 9.20378 8.49790 -0.022053 0.008936 0.016580
14.05607 11.09298 5.43589 0.062839 0.251700 -0.078859
17.78565 7.39976 6.85645 -0.045117 -0.096192 -0.188375
18.10267 7.70733 9.75454 -0.184489 -0.052884 -0.169688
18.24677 5.16001 4.96461 0.060273 -0.062867 -0.025153
6.03830 9.97337 5.71357 -0.005938 -0.003221 0.007454
6.62181 11.56215 5.19923 0.002489 0.010466 0.000070
7.61681 10.87001 2.28133 -0.004051 0.003223 -0.006952
7.79087 7.48264 5.09142 -0.004089 -0.003981 0.002504
8.89701 7.56151 3.70285 -0.009035 0.003573 0.002712
7.14223 7.60021 3.43392 -0.011095 -0.000520 -0.008670
3.24394 9.24504 2.60489 0.000924 0.001834 0.000721
3.57329 8.76610 4.28865 0.000080 0.003178 -0.001859
4.71172 8.32501 3.00136 -0.005605 -0.001595 0.001023
5.16558 11.69402 1.55951 -0.015578 0.010915 -0.011844
3.07391 11.69093 4.41689 -0.012847 -0.011811 0.009386
11.23948 11.18934 4.00307 0.000864 0.003062 -0.005298
10.71419 11.96615 6.26564 0.000821 0.013906 0.016261
14.14472 8.45527 6.15033 -0.030244 0.056600 -0.046408
13.48756 9.15266 3.91026 -0.021751 -0.066665 -0.108113
10.23484 7.46458 6.61260 0.005468 0.009898 0.003087
12.36333 7.76261 7.80574 -0.008605 0.008077 -0.005400
9.35714 9.53354 8.33381 -0.015166 0.001720 -0.004742
10.78504 9.81149 9.15742 0.008596 0.014324 0.016145
14.76638 11.39322 4.76702 -0.090785 -0.084151 -0.024152
14.23599 11.53935 6.33373 -0.192185 -0.028970 -0.080760
19.29567 12.80141 8.44905 0.006883 -0.002420 -0.023525
20.44177 12.39583 7.16652 0.041333 0.006567 -0.005542
18.53576 12.50723 4.66255 -0.036701 -0.064863 0.032210
16.53132 11.42024 8.46075 0.062810 0.003627 0.272237
15.89329 10.87515 6.90820 0.059542 -0.122018 0.019509
16.09327 12.61560 7.21022 0.085596 -0.112793 0.057247
17.89855 16.52135 6.91033 0.002112 0.010319 -0.002569
17.98297 15.62326 8.44572 0.000736 0.005059 -0.003669
16.95921 15.02989 7.12345 0.016267 0.007499 0.003038
19.46060 15.03644 4.45395 -0.003046 -0.014525 0.005604
20.78780 16.03154 7.58452 0.004057 0.013520 0.008824
19.49059 8.34097 5.12921 -0.009391 -0.001189 -0.003433
20.32005 8.03467 7.40295 -0.020078 0.012490 -0.019531
15.94468 5.77408 6.01746 0.000924 -0.002644 0.009636
16.95234 7.27110 4.33085 0.010363 -0.022162 0.038726
15.92881 8.31933 8.54468 -0.042126 0.022113 0.002376
16.52840 5.94270 8.62608 -0.009267 -0.009118 -0.012463
18.29757 8.67921 9.97859 0.012415 0.018025 0.004737
18.91168 7.12450 9.95144 0.029871 -0.008748 0.003528
18.98636 5.38109 4.30152 -0.016119 0.001958 0.002005
18.53408 4.40465 5.58311 -0.008569 -0.006622 -0.007703
-----------------------------------------------------------------------------------
total drift: -0.031773 -0.017715 0.022655
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4005755031 eV
energy without entropy= -383.4504074381 energy(sigma->0) = -383.41718615
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.180
5 0.674 1.513 0.017 2.205
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.318 1.949
9 0.678 0.962 0.266 1.905
10 0.679 0.990 0.242 1.911
11 0.679 0.981 0.235 1.896
12 0.666 0.963 0.337 1.966
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.980 0.236 1.894
16 0.679 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.974 2.196 0.006 3.176
26 0.964 2.236 0.014 3.213
27 0.966 2.235 0.014 3.215
28 0.975 2.197 0.006 3.178
29 0.961 2.237 0.014 3.212
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.166
56 0.162 0.002 0.000 0.164
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 720.278
User time (sec): 644.982
System time (sec): 75.296
Elapsed time (sec): 722.277
Maximum memory used (kb): 1301268.
Average memory used (kb): N/A
Minor page faults: 478610
Major page faults: 0
Voluntary context switches: 13119